CID 3001145

Bdbm2159

Structural Information

Molecular Formula
C16H11Cl3N4O2S
SMILES
C1=CC(=NC=C1Cl)NC(=S)NCCN2C(=O)C3=C(C=CC(=C3C2=O)Cl)Cl
InChI
InChI=1S/C16H11Cl3N4O2S/c17-8-1-4-11(21-7-8)22-16(26)20-5-6-23-14(24)12-9(18)2-3-10(19)13(12)15(23)25/h1-4,7H,5-6H2,(H2,20,21,22,26)
InChIKey
VCFANMMZFZDTIY-UHFFFAOYSA-N
Compound name
1-(5-chloropyridin-2-yl)-3-[2-(4,7-dichloro-1,3-dioxoisoindol-2-yl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

427.96683 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.97411 194.1
[M+Na]+ 450.95605 204.7
[M-H]- 426.95955 198.3
[M+NH4]+ 446.00065 206.3
[M+K]+ 466.92999 196.8
[M+H-H2O]+ 410.96409 188.3
[M+HCOO]- 472.96503 196.1
[M+CH3COO]- 486.98068 202.8
[M+Na-2H]- 448.94150 191.9
[M]+ 427.96628 199.7
[M]- 427.96738 199.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.